Mark Abraham wrote:
Daniel Baum wrote:
Hi,
I would like to write a reader for *.gro files, but I couldn't find any
information about how to map the atomname to the atomic number. Can
anyone shed some light on this problem? I would be most grateful.
It's an ill-defined problem... is "HG" mercury or some kind of hydrogen?
"CD" a delta-carbon or cadmium? It's better-defined if you can assume
some kind of convention about atom naming, e.g. the PDB one, or the NMR
one, etc.
It's much easier to avoid re-inventing the wheel. People may have some
suggestions if you let us know why you want to write a .gro reader that
needs to assign atomic numbers.
This has been implemented for pdb files. For gro files this is useless.
Mark
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David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
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